REMARK Name = BDB011218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.846 -1.061 0.167 0.00 0.00 +0.054 A ATOM 2 N LIG 1 -0.037 -0.542 -0.784 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -1.247 -0.408 -0.168 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.606 0.055 -0.543 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -3.297 -0.143 0.767 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.463 -0.737 1.745 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -2.722 -1.136 2.867 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.173 -0.849 1.118 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.135 -1.260 1.354 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.688 0.111 0.934 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.237 0.643 2.122 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.422 1.114 3.298 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.635 0.810 2.226 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.479 0.512 1.159 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.932 0.043 -0.025 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -7.960 -0.315 -1.359 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -5.556 -0.154 -0.141 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.656 1.496 -1.021 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.182 2.554 -0.224 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.236 3.872 -0.681 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.768 4.147 -1.938 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -2.835 5.771 -2.503 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.246 3.115 -2.741 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.192 1.795 -2.285 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 2.716 -2.622 -0.430 0.00 0.00 +0.129 A ATOM 26 C LIG 1 2.264 -1.347 -0.049 0.00 0.00 +0.041 A ATOM 27 C LIG 1 3.206 -0.340 0.192 0.00 0.00 +0.026 A ATOM 28 C LIG 1 4.570 -0.600 0.020 0.00 0.00 +0.038 A ATOM 29 C LIG 1 5.007 -1.855 -0.418 0.00 0.00 +0.016 A ATOM 30 C LIG 1 4.076 -2.869 -0.640 0.00 0.00 +0.047 A BRANCH 28 31 ATOM 31 C LIG 1 5.535 0.502 0.227 0.00 0.00 +0.246 C ATOM 32 N LIG 1 6.617 0.302 1.082 0.00 0.00 -0.304 N ATOM 33 C LIG 1 7.623 1.347 1.164 0.00 0.00 +0.132 C ATOM 34 C LIG 1 6.675 -0.723 2.115 0.00 0.00 +0.132 C ATOM 35 O LIG 1 5.338 1.545 -0.392 0.00 0.00 -0.270 OA ENDBRANCH 28 31 BRANCH 25 37 ATOM 36 C LIG 1 1.779 -4.565 0.369 0.00 0.00 +0.277 C ATOM 37 O LIG 1 1.812 -3.620 -0.700 0.00 0.00 -0.494 OA ENDBRANCH 25 37 ENDBRANCH 1 26 BRANCH 2 38 ATOM 38 C LIG 1 0.220 -0.180 -2.179 0.00 0.00 +0.081 C ATOM 39 C LIG 1 1.048 1.096 -2.312 0.00 0.00 +0.030 C ATOM 40 C LIG 1 0.782 -1.317 -3.030 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6